3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indazole

• ChemBase编号: 457486
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-14-6-4-5-13(11-14)19-16-12-26(10-9-18(16)23-24-19)21(27)20-15-7-2-3-8-17(15)22-25-20/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PZXJJYVVHLBDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indazole
• IUPAC传统名: 3-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indazole
• 别名: 5-(1H-indazol-3-ylcarbonyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.19247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6153092
• LogD (pH = 7.4): 2.6147165
• Log P: 2.6154
• 摩尔折射率: 107.3978 cm^3
• 极化性: 42.15741 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.24
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 2